N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

C15H25N3OS — CID 7403625

IUPACN-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCCNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C15H25N3OS/c1-2-16-15(20)18-12-4-3-5-13(18)9-11(8-12)17-14(19)10-6-7-10/h10-13H,2-9H2,1H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1
InChIKeyULISKKDKJOPMJY-STQMWFEESA-N
MW295.45 g/mol
LogP1.79
Rot. Bonds3

About N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (PubChem CID 7403625) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
PubChem CID7403625
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameN-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCCNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C15H25N3OS/c1-2-16-15(20)18-12-4-3-5-13(18)9-11(8-12)17-14(19)10-6-7-10/h10-13H,2-9H2,1H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1
InChIKeyULISKKDKJOPMJY-STQMWFEESA-N
XLogP1.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (CID 7403625) is N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is CCNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2.
What is the InChIKey of N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The InChIKey is ULISKKDKJOPMJY-STQMWFEESA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-16-15(20)18-12-4-3-5-13(18)9-11(8-12)17-14(19)10-6-7-10/h10-13H,2-9H2,1H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide has a molecular weight of 295.45 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7403625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).